Structure of PDB 6bmy Chain A Binding Site BS02

Receptor Information
>6bmy Chain A (length=480) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSNPGDFTLSVRRNGAVTHI
KIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKGDVIELKYPLNCADP
TSERWFHGHLEKLLTEKGKHGSFLVRESPGDFVLSVRTGSKVTHVMIRCQ
ELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAE
IESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNIL
PFDHTRVVLHDGDPPVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMV
FQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHD
YTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHK
QESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQ
MVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDDYV
InChIInChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1
InChIKeySUGSJIDJUCFQEX-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23
ACDLabs 12.01c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)O
FormulaC29 H24 Cl N5 O6
Name1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
ChEMBLCHEMBL4796034
DrugBank
ZINC
PDB chain6bmy Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6bmy Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Q79 Y80 E83 H84 L262 Y263 S264 R265 K266 Q269 K274 N281
Binding residue
(residue number reindexed from 1)		Q75 Y76 E79 H80 L229 Y230 S231 R232 K233 Q236 K241 N248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D380 C414 R420 T421 Q461
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bmy, PDBe:6bmy, PDBj:6bmy
PDBsum6bmy
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]